(3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoyl chloride

C19H35ClO5Si — CID 158949848

IUPAC(3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoyl chloride
SMILESCO[C@H]1C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)OCC2O[C@H]1[C@@H](C)CC(=O)Cl
InChIInChI=1S/C19H35ClO5Si/c1-12(9-16(20)21)17-14(22-8)10-13-15(24-17)11-23-26(25-13,18(2,3)4)19(5,6)7/h12-15,17H,9-11H2,1-8H3/t12-,13+,14-,15?,17-/m0/s1
InChIKeyJLHCAAKSTHZGMK-JAAYERJMSA-N
MW407.02 g/mol
LogP4.41
Rot. Bonds4

About (3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoyl chloride

(3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoyl chloride (PubChem CID 158949848) has the molecular formula C19H35ClO5Si and a molecular weight of 407.02 g/mol. Its IUPAC name is (3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoyl chloride.

Molecular Properties

Compound Name(3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoyl chloride
PubChem CID158949848
Molecular FormulaC19H35ClO5Si
Molecular Weight407.02 g/mol
Exact Mass406.19
IUPAC Name(3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoyl chloride
SMILESCO[C@H]1C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)OCC2O[C@H]1[C@@H](C)CC(=O)Cl
InChIInChI=1S/C19H35ClO5Si/c1-12(9-16(20)21)17-14(22-8)10-13-15(24-17)11-23-26(25-13,18(2,3)4)19(5,6)7/h12-15,17H,9-11H2,1-8H3/t12-,13+,14-,15?,17-/m0/s1
InChIKeyJLHCAAKSTHZGMK-JAAYERJMSA-N
XLogP4.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.02
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoyl chloride with MolForge

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Related Compounds

(4S)-4-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]pentan-2-one
CID 158336389
(3S)-3-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoyl chloride
CID 177598937

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoyl chloride?
The IUPAC name of (3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoyl chloride (CID 158949848) is (3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoyl chloride.
What is the SMILES notation for (3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoyl chloride?
The canonical SMILES for (3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoyl chloride is CO[C@H]1C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)OCC2O[C@H]1[C@@H](C)CC(=O)Cl.
What is the InChIKey of (3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoyl chloride?
The InChIKey is JLHCAAKSTHZGMK-JAAYERJMSA-N. The full InChI is InChI=1S/C19H35ClO5Si/c1-12(9-16(20)21)17-14(22-8)10-13-15(24-17)11-23-26(25-13,18(2,3)4)19(5,6)7/h12-15,17H,9-11H2,1-8H3/t12-,13+,14-,15?,17-/m0/s1.
What are the key properties of (3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoyl chloride?
(3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoyl chloride has a molecular weight of 407.02 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoyl chloride is sourced from PubChem (CID 158949848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).